PC-Compounds ::= { { id { id cid 54735254 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18 }, aid2 { 6, 35, 9, 8, 9, 14, 5, 10, 11, 19, 6, 9, 7, 8, 12, 13, 15, 18, 20, 21, 22, 16, 23, 17, 24, 25, 26, 27, 28, 29, 30, 17, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 10, bottom 11, below 19, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -7214, 10, -4 }, { -10401, 10, -4 }, { 10503, 10, -4 }, { -24545, 10, -4 }, { -962, 10, -3 }, { -2168, 10, -4 }, { 12451, 10, -4 }, { 18549, 10, -4 }, { -3276, 10, -4 }, { -31803, 10, -4 }, { -27705, 10, -4 }, { 20555, 10, -4 }, { 32499, 10, -4 }, { 1695, 10, -3 }, { -29151, 10, -4 }, { 34368, 10, -4 }, { 40331, 10, -4 }, { -40323, 10, -4 }, { -2838, 10, -3 }, { -25275, 10, -4 }, { -22148, 10, -4 }, { -38356, 10, -4 }, { 16388, 10, -4 }, { 37646, 10, -4 }, { 21891, 10, -4 }, { 24173, 10, -4 }, { 9684, 10, -4 }, { -35647, 10, -4 }, { -18808, 10, -4 }, { -31, 10, -1 }, { 40428, 10, -4 }, { 51079, 10, -4 }, { -42636, 10, -4 }, { -45272, 10, -4 }, { -2817, 10, -4 } }, y { { -21615, 10, -4 }, { 25878, 10, -4 }, { 1632, 10, -3 }, { 2655, 10, -4 }, { 2333, 10, -4 }, { -879, 10, -3 }, { -8108, 10, -4 }, { 4494, 10, -4 }, { 15855, 10, -4 }, { -3857, 10, -4 }, { -3096, 10, -4 }, { -1962, 10, -3 }, { 5205, 10, -4 }, { 29364, 10, -4 }, { 223, 10, -3 }, { -18736, 10, -4 }, { -6328, 10, -4 }, { -14184, 10, -4 }, { 12924, 10, -4 }, { -13736, 10, -4 }, { 2243, 10, -4 }, { -1934, 10, -4 }, { -29564, 10, -4 }, { 14699, 10, -4 }, { 29937, 10, -4 }, { 30779, 10, -4 }, { 37521, 10, -4 }, { -1991, 10, -4 }, { 522, 10, -4 }, { 1302, 10, -3 }, { -27747, 10, -4 }, { -5576, 10, -4 }, { -18845, 10, -4 }, { -18342, 10, -4 }, { -27042, 10, -4 } }, z { { 3056, 10, -4 }, { 3061, 10, -4 }, { -27, 10, -4 }, { 531, 10, -3 }, { 3251, 10, -4 }, { 2409, 10, -4 }, { 74, 10, -3 }, { -654, 10, -4 }, { 2149, 10, -4 }, { -6372, 10, -4 }, { 19146, 10, -4 }, { 695, 10, -4 }, { -2445, 10, -4 }, { -1475, 10, -4 }, { -19913, 10, -4 }, { -1027, 10, -4 }, { -2665, 10, -4 }, { -5239, 10, -4 }, { 5612, 10, -4 }, { 20061, 10, -4 }, { 26951, 10, -4 }, { 21478, 10, -4 }, { 2078, 10, -4 }, { -3626, 10, -4 }, { -11224, 10, -4 }, { 6626, 10, -4 }, { -939, 10, -4 }, { -27659, 10, -4 }, { -23051, 10, -4 }, { -19656, 10, -4 }, { -1067, 10, -4 }, { -4019, 10, -4 }, { 4264, 10, -4 }, { -1396, 10, -3 }, { -3697, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343319600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 529041, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25394, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18338802346157965496", "11543360 7 15792032094134538278", "11680986 33 18194403526736449954", "12236239 1 17775290478260682323", "12553582 1 18339654368848314314", "12596599 1 17917445228034406663", "13140716 1 18194409024653226744", "13583140 156 16950837124195448504", "14181834 199 18262521510619703572", "14289901 80 15482667983368017814", "14576447 43 18200304554161482951", "16945 1 18410299133341501576", "17357779 13 18337379470410510676", "18186145 218 18040988523489646399", "19591789 44 17255984775225472648", "200 152 18341605997355162839", "20645477 70 18263638623112953527", "21029758 11 18413103948933901824", "21267235 1 18412273826134264614", "21501502 16 18194406593770250048", "21634736 98 18270958067518681430", "21639500 275 18339073916549773028", "22112679 90 17561094630532593729", "221490 88 18192433197789630843", "23114952 82 18041276672566376437", "2334 1 17762343908836646328", "23388829 49 18342461413191020696", "23402539 116 18341609257704877846", "23493267 7 17022900125301614457", "23526113 38 18040712567229536714", "23559900 14 18411974785199918040", "2748010 2 18194124014860493132", "34934 24 18121782729310537593", "7364860 26 18270118053831198536", "77492 1 17703518782693942025", "81228 2 17903922158483659752" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35371, 10, -2 }, { 656, 10, -2 }, { 254, 10, -2 }, { 113, 10, -2 }, { 8, 10, -2 }, { 128, 10, -2 }, { 5, 10, -2 }, { -271, 10, -2 }, { 121, 10, -2 }, { -129, 10, -2 }, { -6, 10, -2 }, { 142, 10, -2 }, { -3, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 753585, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1967, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 2, 4, 5, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.53", "10 -0.28", "12 -0.15", "13 -0.15", "14 0.3", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.3", "2 -0.57", "23 0.15", "24 0.15", "3 -0.48", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 0.28", "5 -0.12", "6 0.05", "7 0.03", "8 0.12", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 1 donor", "1 11 hydrophobe", "1 2 acceptor", "6 3 5 6 7 8 9 rings", "6 7 8 12 13 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }